ArticleJournal of the American Chemical Society2025
From Bits to Bonds: High-Throughput Virtual Screening of Ribonucleic Acid Nanocarriers Using a Combinatorial Approach of Machine Learning and Molecular Dynamics.
Article in Journal of the American Chemical Society, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.
What it found
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The trial behind it
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Who cites it
2 citing papers in PubMed.
- From RNA design to delivery: Computational strategies for functional RNA therapeutics.Bioactive materials · 2027Review
- N/P-Dependent DNA Complexation, Transfection, and Cytotoxicity of Imine-Linked Low-Molecular-Weight PEI Polyplexes.International journal of molecular sciences · 2026Article
Corrections and comments
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Authors and funding
8 authors.
Funding
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Abstract
The implementation of high-throughput methods for fuelling the design of effective nanocarriers for RNA delivery remains challenging. Traditional experimental screening is resource-intensive, while purely computational approaches face limitations, such as data scarcity for machine learning models and the high computational cost of molecular dynamics simulations. This work introduces a high-throughput virtual screening platform, ″Bits2Bonds,″ integrating coarse-grained molecular dynamics simulations with machine learning-driven optimization to design novel poly(β-amino ester) (PBAE) carriers for therapeutic siRNA delivery. The platform evaluates virtual polymers using MD-based ″challenges″ that simulate key hurdles in nucleic acid delivery, such as membrane and siRNA interaction (association/dissociation). The computational framework was calibrated and validated against experimental data, including synthesis and characterization of four distinct PBAEs, log
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Registered trials
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